The formulae decoctions are commonly used in clinic and have characteristics of simple preparation and rapid effect. It was considered as a complex physical and chemical system. In this article, the physical and chemical properties and chemical components and their relationships were investigated to explore the changes of characteristics resulted from different combinations of drugs of Shaofu Zhuyu decoction. The method of partial leasts-quares regression was adopted to evaluate the correlation between physical and chemical parameters and chemical components. These researches may provide a new way to investigate the state of bioactive components, the action mechanisms, and property of treating diseases of traditional Chinese medicine decoction.