Abstract: In recent years, computational toxicology and quantum toxicology have attracted more and more attention in foreign countries. Developed countries had research plans for computational toxicology and allocated special funds for research. The United States attaches great importance to this research, with a toxicology plan implemented in 2003 and a national computational toxicology center established in 2007. The established center advocated to change the traditional toxicity testing system, which is mainly based on in vivo animal testing, into high-throughput toxicity testing system in vitro and computational toxicology toxicity testing system. Quantum science has attracted more and more attention abroad. Quantum science is also developing rapidly in China both in theory and in application. New devices and new instruments are emerging, such as quantum computer, quantum communication quantum camera, quantum radar, and quantum dot spectrometer. Quantum chemistry, biology, biochemistry, medicine, pharmacology, and toxicology and other disciplines emerged. The study introduces the concept of quantum toxicology, research methods, their applications and future developments in toxicology and pharmacology in China.