The coordination chemistry theory of traditional Chinese medicine (TCM) plays a very important role on the research of traditional Chinese medicine. The significances of this theory applied in toxicology, pharmacology and the improvement, separation, preparation and analysis of active components in traditional Chinese medicine were summarized in this paper. The conclusions were drawn that the research on thermodynamics and dynamics of TCM coordination chemistry, the relation between existing status of microelements in TCM and toxicity or activity of TCM and the exploitation on adsorbents or chromatographic columns of high performance and high sensitivity analysis methods using the coordination effect may be the key steps in the course of modernization of TCM.