Objective To examine the anti-lung cancer activity of Cordyceps militaris and predict its potential quality markers. Methods We systematically reviewed the current studies on the anti-lung cancer effects of C. militaris and summarized its chemical components. Homo sapiens lung cancer microarray data were integrated with network pharmacology to build a “component-target-pathway” network, followed by molecular docking analysis. On this basis, the potential quality markers of C. militaris for lung cancer treatment were predicted. Results We predicted 11 potential quality markers, which were grouped into six categories: (1) cordycepin and its analog O^5′-acetylcordycepin; (2) adenosine and its analogs, including N⁶-[β-(acetylcarbamoyloxy)ethyl]-adenosine, N⁶-(2-hydroxyethyl)-adenosine, N⁶-(4-methylbutyrate)-adenosine, and 5′-(3″-deoxy-β-D-ribofuranosyl)-3′-deoxyadenosine; (3) ergosta-7,22-dien-3β,5α-dihydroxy-6-one; (4) cordycepisosalt A; (5) pentostatin; and (6) cordyrrole B. Conclusion This study integrates literature review and bioinformatics analysis to predict potential anti-lung cancer quality markers of C. militaris. The suggested mechanisms and candidate components are theoretical and need further experimental validation to confirm their effectiveness. This work offers a reference for developing a quality standard system of C. militaris for anti-lung cancer applications.