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Background An interdisciplinary treatment simulation and smile design before a complex esthetic rehabilitation is important for clinicians’ decision-making and patient motivation. Meanwhile, intervention and interaction are necessary for dental specialists in these complex rehabilitations. However, it is difficult to visualize an interdisciplinary treatment plan by using the conventional method, especially when orthognathic surgery is involved, thus hindering communication between dental specialists. This research aims to establish a 3D digital workflow of interdisciplinary treatment simulation to solve this problem. Methods An interdisciplinary 3D digital workflow of simulated treatment plan for complex esthetic rehabilitation was established. Eleven patients were enrolled and illustrated with their treatment plans using 3D treatment simulation, as well as 2D digital smile design (DSD) plus wax-up. Visual analogue scales (VAS) were used to rate the intuitiveness, understanding, and satisfaction or help between the two methods by patients and dental specialists. Results According to the ratings from the patients, 3D treatment simulation showed obvious advantages in the aspects of intuitiveness (9.7 ± 0.5 vs 6.4 ± 1.4) and treatment understanding (9.1 ± 0.8 vs 6.6 ± 1.5), and the satisfaction rates were also higher (9.0 ± 0.6 vs 7.1 ± 1.8). Dental specialists regarded the 3D digital plans as more intuitive (8.9 ± 0.8 vs 5.9 ± 1.0) and useful to understand the plans from the other specialists (8.9 ± 0.7 vs 6.1 ± 1.0) and helpful to their own treatment plans (8.7 ± 0.9 vs 5.9 ± 1.4). Conclusions The interdisciplinary 3D digital treatment simulation helps both patients and dental specialists to improve treatment understanding, and facilitates dental specialists for decision-making before complex esthetic rehabilitation. Trial registration This study was registered in the National Clinical Trials Registry under the identification number MR-11-20-002862. This is an observational study in which we did not assign the intervention.