The invention discloses a method for obtaining the monocrystalline silicon holocrystalline face etching rate under the action of surface active agents. The method comprises the steps that 1, the experiment etching rate of each constraint crystal face is obtained; 2, the value range of target parameters and an optimization population for generating the target parameters are determined; 3, a Monte Carlo S-AEP silicon atom removal probability function under the action of the surface active agents is built, and the etching probability of target atoms is calculated; 4, the stimulation etching rate of the constraint crystal face of each individual in the population is calculated; 5, a certain constraint crystal face is selected as a base crystal face, and the emulation etching rate of the constraint crystal face of each individual in the population is calculated; 6, the optimal individual in the population is screened out through an individual fitness evaluation method; 7, whether the emulation etching rate of the constraint crystal face of the optimal individual meets the output condition or not is judged, if yes, the optimal individual is output and a monocrystalline silicon full etching rate curve is generated, and if not, the optimal individual is encoded and subjected to heritable variation, a next generation of population is generated, and a new round of cycle is started.