Herbal medicines have played an important role in health maintenance and disease treatment for thousands of years. The discovery of artemisinin is one of the most brilliant examples of therapeutic research of herbal medicines (HMs). However, multi-bioactive components and their synergistic actions are the characteristics of HMs. Accompanying with hot discussions on developing multidrug therapy for multi-gene diseases, herbal medicines are receiving increasing attention worldwide. Therefore, we proposed a new theory “bioactive equivalent combinatorial components (BECCs)”, as well as a strategy to identify BECCs or synergistic combination of HMs. Furthermore, the regulatory mechanism of the synergistic combination was further investigated. The BECCs system has been applied to TCM formula such as Compound Danshen, which improved the internationalization of TCM research.