Drug evaluation has become one of the most critical stages during drug development as well as an important tool to assess the efficacy and safety of novel drugs. Pharmacokinetics/pharmacodynamics (PK/PD) modeling, taking both PK and PD process into consideration and thus comprehensively understanding the relationship between dosing (concentration) and time, has drawn more and more attention from the public recently. By investigating the interaction between the drug and the body system, it provides more valuable information for drug application. In this paper, the development history of PK/PD modeling and its application in preclinical and clinical practice will be discussed. It is now proved that the PK/PD modeling can shorten the research cycle, save the experiment resource, and is more accurate and reliable than traditional drug development strategy. With the constant improvement of drug evaluation, the standardization of analytical software, and its simulation process, PK/PD modeling will play more and more important role in drug development and accelerate the overall process.