I'm not aware of any proper research being done, I've been experimenting with pushing the limits of this for years and I've found the following to be the main issues...
Memory limits, although these can be mitigated by keeping the number of different textures down.
Scripts, they work but not in a timely manner, with large numbers of NPCs in combat some will just stand there watching until finally realising that they're supposed to be involved, however this might be a symptom of a low frame rate, not the cause.
High poly outfits and weapons, best avoided unless it's for screenshots.
Lights, combined with NPCs these will tank the frame rate quicker than anything else.
While "try it and see" doesn't sound ideal it really is the only way, if you're aware of what causes issues then you can avoid those issues while planning, you can also make use of things like occlusion planes to keep the number of rendered NPCs down. Under the hood this game is basically Oblivion, a game that started development in 2002, it's never going to be able to do what newer games can.