Coal pyrolysis essentially involves the decomposition chemical reaction of organic matters in coal under the drive of thermal fields. This heavily depends on the directed dissociation of different types of chemical bonds in coal macrostructures. The mechanism of temperature field regulation of various chemical bond dissociation during coal pyrolysis has not been obtained. The quantitative and intuitive depiction of the chemical bond dissociation of macerals is lacking at the microscopic perspective. This work provides chemical bond dissociation insights into macerals pyrolysis based on a comprehensive study. The relationship between temperature range and various chemical bonds dissociation have been established. The pyrolysis kinetics characteristics of macerals are quantitatively described. The molecular structure evolution characteristics and different chemical bonds dissociation of macerals are directly visual depicted by molecular dynamics calculations. The work could guide the intensification of the orderly conversion regulation and the chemical energy cascade release in coal utilization.