The invention takes coptis toxin-resolving decoction as research object and combines a plurality of techniques including information integration (establishment of a chemico-biological information database), data mining (establishment of a repository of prescription existing pharmacological action and molecular mechanism), system modeling (establishment of a molecular pathological model based on sepsis pathogenesis and a cellular integral-level efficacy model), hierarchy analysis (effective component group classification based on Chinese medicinal compatibility theory, modern molecular biology and pharmacology as well as symptom classification based on a sepsis molecule, cellular and integral-level efficacy model), effective identification (computer-aided medicament design technology and in vivo-and-in vitro efficacy model verification), optimization design (a pathologic model based on sepsis pathogenesis and application of computer-aided medicament design technology), overall evaluation (a multi-index sepsis integral animal model and a multi-index comprehensive index evaluation method), and the like, which are used in the prescription design of Chinese medicinal effective component group in the coptis toxin-resolving decoction to finally determine a prescription of Chinese medicinal effective component group. The Chinese medicinal composition technique of Chinese medicinal effective component group established by the invention has the characteristics of demonstration, high efficiency, quickness, economical efficiency and novelty. Moreover, the Chinese medicinal composition design technique can generate novel Chinese medicinal molecular compound based on Chinese medicinal effective component group, and provides a feasible idea for the modernization and innovation of Chinese medicinal compound.