The only way McDavid can possibly catch, or surpass, Mario is if he remains healthy, wins at least 2 Cups, and continues to dominate offensively. McDavid is an absolute machine and what he's doing today is unreal but Mario was a demigod. When Lemieux turned it on, he was the most dominant and scary player in NHL history, imo. He also had a flair for the dramatic and came up huge on the biggest stages at the biggest times. And his 160 in 60 while battling cancer was immortal level stuff that I couldn't even see Gretz and Orr matching, let alone anyone from the modern era.
In addition to all of that, nobody ever looked as good as Mario when it came to style points. He was a pure artist who would toy with teams. McDavid does his damage with immense speed, like Pavel Bure and those guys, but Lemieux was on a different level due to his shot arsenal, size, dekes, and tremendous wingspan.
I think McDavid's best chance at cracking the Big 4 is to have enough longevity and hardware to edge out Gordie, which is a tall ask. Sure, he can beat Mario and Orr at the longevity game, but they are in a different tier when we mention, "at their absolute best.."
All that being said, I may already have McDavid in the number 5 slot based on his insane accomplishments at such a young age. He is faster, more dynamic, and better offensively than Crosby, Malkin, or Ovechkin at their best imo. And he is a notch above his peers such as MacKinnon, Draisaitl, Matthews, Pastrnak, etc.
I feel I have seen enough of McDavid to say his high point is above that of Hull Sr., Beliveau, Rocket, Jagr, Messier, Bossy, Lafleur, Mikita, Esposito, Dionne, Yzerman, Trottier, Sid, Ovie, etc. If he starts winning Cups, watch out.