Active parts and active ingredients are the material basis for therapeutic effects of traditional Chinese medicines (TCMs), and the combinations formed by rational compatibility can achieve the purposes of enhancing efficacy, reducing toxicity, reducing dosage, expanding new therapeutic effects, and developing drug formulations, etc. The relevant research has become an important means for compatibility research, explanation of material basis of pharmacodynamics, screening of precise active ingredients, and research and development of new drugs of TCMs. The compatibility forms include combination of active parts, combination of active ingredients, and combination of active parts and active ingredients. The screening methods for the best combination mainly adopt traditional experimental design methods such as orthogonal design, uniform design, and baseline geometric design, combined with animal models, cell models, and enzyme activity inhibition tests. The new drug formulations of TCMs developed based on combinations formed by active ingredients mainly include nano-particles, nano-micelles, co-amorphous systems, and co-crystals. However, there are still problems in current research, such as lack of innovation in the screening methods, insufficient explanation of synergistic mechanisms, and insufficient guidance for the development of new drug formulations and new drugs. In the future, artificial intelligence (AI) should be used to screen the composition ratio of TCMs, multi-omics technologies should be used to investigate the synergistic effects and molecular regulatory networks of composition formed by compatibility, and the research of new drug formulations based on composition formed by compatibility should be actively expanded, so as to provide references for efficient, in-depth, and comprehensive revelation of the material basis and the research and development of new drugs of TCMs.